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Compound Detail

CHEMBL150195

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CCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(F)ccc3nc2-1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL150195
Phase Preclinical
Structure Type MOL
InChI Key VJSCOIPYUQHYDB-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

380.4
MW (Da)
2.61
ALogP
6
HBA
1
HBD
81.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17FN2O4
MW 380.38
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness 0.54

Activity Summary

IC50 4 meas. best 9.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-3
CHEMBL390
 IC50 9.24 9.24 0.6 1
A-427
CHEMBL614515
 IC50 8.11 8.11 7.7 2
K562
CHEMBL385
 IC50 7.2 7.2 63.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-3 IC50 = 0.58 nM 9.24 Antiproliferative activity measured against PC-3 human prostate adenocarcinoma 9876111
A-427 IC50 = 7.7 nM 8.11 Antiproliferative activity measured against A427 human lung carcinoma 9876111
A-427 IC50 = 7.7 nM 8.11 Cytotoxicity against human A427 cells by WST assay 23578545
K562 IC50 = 63.0 nM 7.2 Antiproliferative activity measured against K562adr leukemia cells. 9876111

Literature References

PubMed DOI Target Context # Activities
9876111 10.1021/jm980400l DNA topoisomerase 1 1
9876111 10.1021/jm980400l A-427 1
9876111 10.1021/jm980400l PC-3 1
9876111 10.1021/jm980400l K562 1
23578545 10.1016/j.ejmech.2013.01.058 A-427 1

Data from ChEMBL 36 via Core Engine